REMARK Name = BDB004148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.650 0.467 -0.248 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -1.051 -0.043 -1.378 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -1.598 -0.736 -1.891 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.381 1.560 0.239 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.710 -0.427 0.354 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -9.271 3.494 -1.244 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -8.267 2.393 -1.111 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -7.842 1.749 0.043 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -8.331 2.105 1.416 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -6.874 0.700 -0.255 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -6.333 -0.286 0.698 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -5.087 -0.612 0.759 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -4.096 0.015 -0.120 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -4.357 -0.386 -1.539 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -5.498 0.024 -2.210 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -5.279 -0.394 -3.518 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -6.217 -0.247 -4.658 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -4.127 -1.036 -3.591 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -3.557 -1.044 -2.353 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -6.540 0.733 -1.600 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -7.477 1.806 -2.503 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -7.281 -0.987 1.617 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.832 -1.371 2.889 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -7.686 -2.047 3.763 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -8.987 -2.347 3.364 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -10.041 -3.177 4.441 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -9.440 -1.984 2.096 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -8.585 -1.311 1.218 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -0.111 0.734 -2.161 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 1.218 1.000 -1.451 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 1.991 -0.281 -1.125 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 3.213 -0.029 -0.236 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 4.286 0.888 -0.832 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 4.958 0.372 -2.111 0.00 0.00 +0.006 C BRANCH 34 35 ATOM 35 C LIG 1 5.686 -0.971 -1.971 0.00 0.00 +0.059 C BRANCH 35 36 ATOM 36 C LIG 1 6.808 -0.929 -0.995 0.00 0.00 +0.083 A ATOM 37 N LIG 1 8.016 -0.376 -1.327 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 8.806 -0.441 -0.264 0.00 0.00 -0.065 NA ATOM 39 N LIG 1 8.111 -1.024 0.726 0.00 0.00 -0.240 N ATOM 40 C LIG 1 6.856 -1.362 0.311 0.00 0.00 +0.134 A BRANCH 39 41 ATOM 41 C LIG 1 8.678 -1.176 2.058 0.00 0.00 +0.195 C ATOM 42 C LIG 1 9.875 -2.107 2.013 0.00 0.00 +0.244 C ATOM 43 O LIG 1 9.742 -3.302 2.299 0.00 0.00 -0.273 OA ATOM 44 N LIG 1 11.124 -1.675 1.627 0.00 0.00 -0.255 N ATOM 45 H LIG 1 11.769 -2.442 1.481 0.00 0.00 +0.158 HD ATOM 46 C LIG 1 11.729 -0.456 1.417 0.00 0.00 +0.219 C ATOM 47 O LIG 1 12.875 -0.431 0.966 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 10.997 0.816 1.758 0.00 0.00 +0.096 C ATOM 49 C LIG 1 10.199 0.704 3.042 0.00 0.00 +0.012 C ATOM 50 C LIG 1 8.800 0.143 2.828 0.00 0.00 +0.037 C ENDBRANCH 39 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 12